Molecule card · MolClass #27997
57259655
57259655: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 57259655Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27997
- InChIKey
- MOASAVCGJHHBHS-UHFFFAOYSA-N
- Canonical SMILES
- CC2CCCCC2(NC(=O)CN1C=C(C=CC1(=O))[N+](=O)[O-])
- Standard InChI
- InChI=1S/C14H19N3O4/c1-10-4-2-3-5-12(10)15-13(18)9-16-8-11(17(20)21)6-7-14(16)19/h6-8,10,12H,2-5,9H2,1H3,(H,15,18)
- Stored Murcko scaffold
- C=1C=CN([CH]C1)C[CH]NC2CCCCC2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.319 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.543
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 57259655